scholarly journals Scanning tunneling microscopy and kinetic Monte Carlo investigation of cesium superlattices on Ag(111)

2008 ◽  
Vol 78 (24) ◽  
Author(s):  
M. Ziegler ◽  
J. Kröger ◽  
R. Berndt ◽  
A. Filinov ◽  
M. Bonitz
Keyword(s):  
Monte Carlo ◽  
Scanning Tunneling Microscopy ◽  
Kinetic Monte Carlo ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Monte Carlo Investigation

Dendritic to non-dendritic transitions in Au islands investigated by scanning tunneling microscopy and Monte Carlo simulations

2006 ◽  
Vol 73 (12) ◽  
Author(s):  
Shohei Ogura ◽  
Katsuyuki Fukutani ◽  
Masuaki Matsumoto ◽  
Tatsuo Okano ◽  
Michio Okada ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Scanning Tunneling Microscopy ◽  
Scanning Tunneling ◽  
Tunneling Microscopy

scholarly journals Grain Boundary Propagation and Epitaxy on (111) Surfaces of FCC Substrates: A Kinetic Monte Carlo Study with Lennard-Jones and Iridium Potentials

2021 ◽  
Author(s):  
◽  
David John Williamson
Keyword(s):  
Monte Carlo ◽  
Grain Boundary ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Scanning Tunneling ◽  
Surface Barrier ◽  
High Deposition Rate ◽  
Tunneling Microscopy ◽  
Elastic Band ◽  
Lennard Jones

<p>A Kinetic Monte Carlo (KMC) method was developed to model homoepitaxy and grain boundary propagation on a (111) surface. Barrier energies were calculated using the Nudged Elastic Band (NEB) technique. A recently reported inertial relaxation technique named FIRE (the Fast Inertial Relaxation Engine) was used to relax the NEB images. Both the Lennard-Jones potential and a Sutton-Chen Iridium potential were used and compared. A doubly-refined lattice mesh was developed to incorporate atoms in Face-Centred-Cubic (FCC) and Hexagonal-Close-Packed (HCP) sites as well as atoms in decorated row sites (i.e. supported by 4 atoms). A look-up table was developed to identify hops in the KMC algorithm. The KMC results show that a small difference in energy barriers between FCC and HCP sites on the substrate can cause a substantial bias in the direction of grain boundary propagation. We also investigated the effect of the geometry of the grain boundary on its propagation, as well as the atomistic processes involved in grain boundary propagation and the merger of grain boundaries. Our deposition simulations produced islands with loosely triangular envelopes, where FCC islands are rotated 180° with respect to HCP islands. The results are similar to scanning tunneling microscopy (STM) images of Iridium deposition, although lack of computing power forced us to use a high deposition rate and this caused some differences.</p>

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